7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione

C25H31N7O6 — CID 110162936

IUPAC7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc2nc(COCC(=O)N3C[C@H](O)C[C@](C)(O)[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)C3)[nH]c2c1
InChIInChI=1S/C25H31N7O6/c1-14-5-6-16-17(7-14)28-19(27-16)11-38-12-20(34)31-9-15(33)8-25(2,37)18(10-31)32-13-26-22-21(32)23(35)30(4)24(36)29(22)3/h5-7,13,15,18,33,37H,8-12H2,1-4H3,(H,27,28)/t15-,18+,25+/m1/s1
InChIKeyOQPPIJNXZBPFLU-DZQNVJDRSA-N
MW525.57 g/mol
LogP-0.28
Rot. Bonds5

About 7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione

7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 110162936) has the molecular formula C25H31N7O6 and a molecular weight of 525.57 g/mol. Its IUPAC name is 7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID110162936
Molecular FormulaC25H31N7O6
Molecular Weight525.57 g/mol
Exact Mass525.23
IUPAC Name7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc2nc(COCC(=O)N3C[C@H](O)C[C@](C)(O)[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)C3)[nH]c2c1
InChIInChI=1S/C25H31N7O6/c1-14-5-6-16-17(7-14)28-19(27-16)11-38-12-20(34)31-9-15(33)8-25(2,37)18(10-31)32-13-26-22-21(32)23(35)30(4)24(36)29(22)3/h5-7,13,15,18,33,37H,8-12H2,1-4H3,(H,27,28)/t15-,18+,25+/m1/s1
InChIKeyOQPPIJNXZBPFLU-DZQNVJDRSA-N
XLogP-0.28
TPSA160.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-[(3R,4R,6R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3,6-dihydroxy-3-methylazepan-4-yl]-1,3-dimethylpurine-2,6-dione
CID 110160554
7-[(3R,4R,6S)-1-(4-aminobutanoyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 171687681
7-[(3S,4S,6R)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione
CID 155989805
7-[(3S,4S,6R)-1-[4-(aminomethyl)benzoyl]-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 171687690
7-[(3R,4R,6S)-4,6-dihydroxy-4-methyl-1-[4-(2-propan-2-ylbenzimidazol-1-yl)butanoyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione
CID 110162975
7-[(3R,4R)-1-[3-(6-chloro-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione
CID 110160541
7-[(3R,4R)-1-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-3-hydroxy-3-methylpiperidin-4-yl]-1,3-dimethylpurine-2,6-dione
CID 110160540
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]ethanone
CID 110162956
7-[(3R,4R)-3-hydroxy-3-methyl-1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-4-yl]-1,3-dimethylpurine-2,6-dione
CID 110163472
7-[(3S,4S)-4-hydroxy-4-methyl-1-[2-(2,5,6-trimethylbenzimidazol-1-yl)acetyl]piperidin-3-yl]-1,3-dimethylpurine-2,6-dione
CID 110163482
N-[(3R,4R)-4-hydroxyoxan-3-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetamide
CID 91792802
(3aR,7aR)-2-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154812250

Frequently Asked Questions

What is the IUPAC name of 7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione (CID 110162936) is 7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione is Cc1ccc2nc(COCC(=O)N3C[C@H](O)C[C@](C)(O)[C@@H](n4cnc5c4c(=O)n(C)c(=O)n5C)C3)[nH]c2c1.
What is the InChIKey of 7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is OQPPIJNXZBPFLU-DZQNVJDRSA-N. The full InChI is InChI=1S/C25H31N7O6/c1-14-5-6-16-17(7-14)28-19(27-16)11-38-12-20(34)31-9-15(33)8-25(2,37)18(10-31)32-13-26-22-21(32)23(35)30(4)24(36)29(22)3/h5-7,13,15,18,33,37H,8-12H2,1-4H3,(H,27,28)/t15-,18+,25+/m1/s1.
What are the key properties of 7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione?
7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 525.57 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]azepan-3-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 110162936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).